Electrical, magnetic, and structural characterisation of 4-cyano-1,3,6-triazacycl[3.3.3]azine
- 1 January 1985
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 2,p. 153-156
- https://doi.org/10.1039/p29850000153
Abstract
4-Cyano-1,3,6-triazacycl[3.3.3]azine crystallises in the monoclinic system, space group P21/c. with a= 6.411(4). b= 15.366(6), c= 9.211(5)Å, β= 104.30(5)°, U= 879.3 Å3, Z= 4, Dc= 1.48 Mg m–3. The structure was solved by direct methods and refined to a final R of 0.045 for 737 observed reflections. The molecules are arranged in distorted columns, parallel to c, with two types of overlap and interplanar spacings of 3.09 and 3.31 Å which alternate, The crystals show semiconductive behaviour with ρ= 2 × 109Ω cm at 300 K, the properties arising from charge transfer interactions between the acceptor atoms of the cyano group and the donor atoms of the ring. The closest intermolecular non-hydrogen contacts are C(3a)–C(10′)= 3.153(6), C(4)–C(10′)= 3.293(6), and N(9b)–N(11′)= 3.159(5)Å. In contrast, 1,3,4,6-tetra-azacycl[3.3.3]azine and its 2,5-dimethyl analogue have ρ300 K > 1014Ω cm and all intermolecular contacts are of the van der Waals type.Keywords
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